Package org.openscience.cdk.math.qm

Class Orbitals

java.lang.Object

org.openscience.cdk.math.qm.Orbitals

public class Orbitals
extends Object

This class represents a set of orbitals

Author:

Stephan Michels <stephan@vern.chem.tu-berlin.de>

Created on:

2001-06-14

Constructor Summary

Constructors

Constructor	Description
Orbitals(IBasis basis)	Constructs orbitals with a specified base set
Orbitals(IBasis basis, Matrix C)	Constructs orbitals with a specified base set and a coefficient matrix

Method Summary

Modifier and Type	Method	Description
IBasis	getBasis()	Returns the basis set of this orbitals
Matrix	getCoefficients()	Get the coefficient matrix
int	getCountBasis()	Set the count of bases
int	getCountElectrons()	Gets the count of electrons, which occupies the orbitals
int	getCountOrbitals()	Returns the count of orbitals
double	getValue(int index, double x, double y, double z)	Get the function value of a orbital at the position (x,y,z)
Vector	getValues(int index, Matrix m)	Get the function value of a orbital
void	setCoefficients(Matrix C)	Set a coefficient matrix
void	setCountElectrons(int count)	Sets the count of electrons, which occupies the orbitals

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

Orbitals

public Orbitals(IBasis basis)

Constructs orbitals with a specified base set

Orbitals

public Orbitals(IBasis basis,
 Matrix C)

Constructs orbitals with a specified base set and a coefficient matrix

Method Details

setCoefficients

public void setCoefficients(Matrix C)

Set a coefficient matrix

getCoefficients

public Matrix getCoefficients()

Get the coefficient matrix

getValue

public double getValue(int index,
 double x,
 double y,
 double z)

Get the function value of a orbital at the position (x,y,z)

getValues

public Vector getValues(int index,
 Matrix m)

Get the function value of a orbital

getBasis

public IBasis getBasis()

Returns the basis set of this orbitals

getCountBasis

public int getCountBasis()

Set the count of bases

getCountOrbitals

public int getCountOrbitals()

Returns the count of orbitals

setCountElectrons

public void setCountElectrons(int count)

Sets the count of electrons, which occupies the orbitals

getCountElectrons

public int getCountElectrons()

Gets the count of electrons, which occupies the orbitals